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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:38 -0600
Update Date	2016-09-13 16:35:32 -0600
Secondary Accession Numbers	ECMDB24035
Identification
Name:	3b-Allotetrahydrocortisol
Description
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xa52eac5c> Close
Synonyms:	Value Source 3b,5a-Tetrahydrocortisol HMDB Allo-3-beta-tetrahydrocortisol HMDB Reichstein'S substance V HMDB
Chemical Formula:
Weight:	Average: Not Available Monoisotopic: Not Available
InChI Key:	Not Available
InChI:	Not Available
CAS number:	Not Available
IUPAC Name:	2-hydroxy-1-[(1S,2S,5S,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one
Traditional IUPAC Name:	reichstein substance V
SMILES:	Not Available
Chemical Taxonomy
Description	belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives
Sub Class	Hydroxysteroids
Direct Parent	21-hydroxysteroids
Alternative Parents	Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 3-beta-hydroxysteroids 17-hydroxysteroids 11-beta-hydroxysteroids Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Cyclic alcohols and derivatives Polyols Primary alcohols Organic oxides Hydrocarbon derivatives
Substituents	Progestogin-skeleton 21-hydroxysteroid 20-oxosteroid Pregnane-skeleton 3-hydroxysteroid Oxosteroid 11-beta-hydroxysteroid 11-hydroxysteroid 3-beta-hydroxysteroid 17-hydroxysteroid Tertiary alcohol Alpha-hydroxy ketone Cyclic alcohol Ketone Secondary alcohol Polyol Primary alcohol Alcohol Hydrocarbon derivative Organooxygen compound Organic oxide Organic oxygen compound Carbonyl group Aliphatic homopolycyclic compound
Molecular Framework	Aliphatic homopolycyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.47 g/L ALOGPS logP 1.38 ALOGPS logP 1.11 ChemAxon logS -2.9 ALOGPS pKa (Strongest Acidic) 12.58 ChemAxon pKa (Strongest Basic) -1.4 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 97.99 Ų ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 97.6 m³·mol⁻¹ ChemAxon Polarizability 41.04 ų ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Not Available
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID Not Available HMDB ID HMDB0000314 Pubchem Compound ID 12444612 Kegg ID Not Available ChemSpider ID 13628056 Wikipedia ID Not Available BioCyc ID Not Available